#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/46/2224699.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2224699
loop_
_publ_author_name
'Yu, Seung Man'
'Koo, Kyosang'
'Kim, Pan-Gi'
'Kim, Cheal'
'Kim, Youngmee'
_publ_section_title
;
 Tetra-μ-benzoato-bis{[4-(pyrrolidin-1-yl)pyridine]zinc(II)}
;
_journal_coeditor_code           LH2962
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m61
_journal_page_last               m62
_journal_paper_doi               10.1107/S1600536809052714
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn2 (C7 H5 O2)4 (C9 H12 N2)2]'
_chemical_formula_moiety         'C46 H44 N4 O8 Zn2'
_chemical_formula_sum            'C46 H44 N4 O8 Zn2'
_chemical_formula_weight         911.59
_chemical_name_systematic
;
Tetra-μ-benzoato-bis{[4-(pyrrolidin-1-yl)pyridine]zinc(II)}
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.869(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.0021(11)
_cell_length_b                   11.4303(11)
_cell_length_c                   16.9508(16)
_cell_measurement_reflns_used    1481
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.21
_cell_measurement_theta_min      2.28
_cell_volume                     2126.8(4)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_sigmaI/netI    0.1014
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11271
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    1.186
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.944
_refine_diff_density_min         -0.709
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.901
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         4159
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.901
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1079P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1459
_refine_ls_wR_factor_ref         0.1790
_reflns_number_gt                2284
_reflns_number_total             4159
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh2962.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2224699
_cod_database_fobs_code          2224699
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.11885(5) 0.44449(5) 0.02560(4) 0.0380(2) Uani d . 1 . .
O O11 0.1576(4) 0.5331(3) -0.0760(2) 0.0524(11) Uani d . 1 . .
O O12 0.0192(4) 0.3879(4) 0.1160(2) 0.0574(11) Uani d . 1 . .
O O21 0.1591(3) 0.5941(3) 0.0872(2) 0.0528(10) Uani d . 1 . .
O O22 0.0201(4) 0.3274(3) -0.0446(2) 0.0562(11) Uani d . 1 . .
N N31 0.2720(4) 0.3488(4) 0.0436(2) 0.0389(10) Uani d . 1 . .
N N32 0.5772(4) 0.1339(4) 0.0637(3) 0.0494(12) Uani d . 1 . .
C C11 0.0949(5) 0.5977(5) -0.1189(3) 0.0409(13) Uani d . 1 . .
C C12 0.1545(5) 0.6638(4) -0.1822(3) 0.0428(14) Uani d . 1 . .
C C13 0.2792(6) 0.6570(5) -0.1882(3) 0.0556(16) Uani d . 1 . .
H H13 0.3250 0.6061 -0.1554 0.067 Uiso calc R 1 . .
C C14 0.3364(7) 0.7242(6) -0.2419(4) 0.072(2) Uani d . 1 . .
H H14 0.4207 0.7224 -0.2436 0.086 Uiso calc R 1 . .
C C15 0.2653(9) 0.7955(7) -0.2942(5) 0.089(3) Uani d . 1 . .
H H15 0.3025 0.8385 -0.3325 0.107 Uiso calc R 1 . .
C C16 0.1429(8) 0.8024(6) -0.2898(4) 0.074(2) Uani d . 1 . .
H H16 0.0974 0.8523 -0.3236 0.089 Uiso calc R 1 . .
C C17 0.0854(6) 0.7365(5) -0.2356(3) 0.0542(15) Uani d . 1 . .
H H17 0.0011 0.7397 -0.2342 0.065 Uiso calc R 1 . .
C C21 0.0822(6) 0.6758(5) 0.0839(3) 0.0444(14) Uani d . 1 . .
C C22 0.1148(5) 0.7854(4) 0.1296(3) 0.0384(13) Uani d . 1 . .
C C23 0.0408(6) 0.8808(5) 0.1229(4) 0.0638(18) Uani d . 1 . .
H H23 -0.0297 0.8774 0.0894 0.077 Uiso calc R 1 . .
C C24 0.0676(7) 0.9824(6) 0.1645(5) 0.084(3) Uani d . 1 . .
H H24 0.0174 1.0476 0.1580 0.101 Uiso calc R 1 . .
C C25 0.1670(8) 0.9853(6) 0.2142(5) 0.082(2) Uani d . 1 . .
H H25 0.1835 1.0527 0.2438 0.098 Uiso calc R 1 . .
C C26 0.2463(7) 0.8915(6) 0.2234(4) 0.0710(19) Uani d . 1 . .
H H26 0.3159 0.8950 0.2576 0.085 Uiso calc R 1 . .
C C27 0.2173(6) 0.7926(5) 0.1794(4) 0.0579(17) Uani d . 1 . .
H H27 0.2695 0.7286 0.1838 0.069 Uiso calc R 1 . .
C C31 0.3724(5) 0.3727(5) 0.0069(3) 0.0455(14) Uani d . 1 A .
H H31 0.3719 0.4391 -0.0249 0.055 Uiso calc R 1 . .
C C32 0.4768(5) 0.3064(5) 0.0126(4) 0.0531(16) Uani d . 1 . .
H H32 0.5441 0.3287 -0.0142 0.064 Uiso calc R 1 A .
C C33 0.4810(5) 0.2046(5) 0.0591(3) 0.0422(13) Uani d . 1 A .
C C34 0.3747(5) 0.1802(5) 0.0984(4) 0.0517(16) Uani d . 1 . .
H H34 0.3719 0.1152 0.1312 0.062 Uiso calc R 1 A .
C C35 0.2759(5) 0.2528(5) 0.0879(3) 0.0478(15) Uani d . 1 A .
H H35 0.2066 0.2335 0.1136 0.057 Uiso calc R 1 . .
C C36 0.6859(5) 0.1549(5) 0.0198(4) 0.0573(17) Uani d D 1 A 1
H H36A 0.7297 0.2235 0.0398 0.069 Uiso calc PR 0.47(2) B 1
H H36B 0.6639 0.1656 -0.0361 0.069 Uiso calc PR 0.47(2) B 1
C C37 0.7631(14) 0.0439(11) 0.0341(9) 0.054(4) Uiso d PD 0.47(2) A 1
H H37A 0.7416 -0.0159 -0.0050 0.065 Uiso calc PR 0.47(2) B 1
H H37B 0.8495 0.0607 0.0340 0.065 Uiso calc PR 0.47(2) B 1
C C38 0.7273(7) 0.008(2) 0.1161(9) 0.067(6) Uiso d PD 0.47(2) A 1
H H38A 0.7685 0.0566 0.1567 0.080 Uiso calc PR 0.47(2) B 1
H H38B 0.7467 -0.0731 0.1268 0.080 Uiso calc PR 0.47(2) B 1
C C39 0.5882(5) 0.0289(5) 0.1122(4) 0.0607(18) Uani d D 1 A 1
H H39A 0.5441 -0.0362 0.0872 0.073 Uiso calc PR 0.47(2) B 1
H H39B 0.5595 0.0420 0.1643 0.073 Uiso calc PR 0.47(2) B 1
H H36C 0.7113 0.2360 0.0238 0.069 Uiso calc PR 0.53(2) B 2
H H36D 0.6710 0.1345 -0.0355 0.069 Uiso calc PR 0.53(2) B 2
C C37A 0.7824(9) 0.0733(12) 0.0611(11) 0.073(5) Uiso d PD 0.53(2) A 2
H H37C 0.8362 0.0425 0.0231 0.088 Uiso calc PR 0.53(2) B 2
H H37D 0.8310 0.1156 0.1016 0.088 Uiso calc PR 0.53(2) B 2
C C38A 0.7126(9) -0.0257(12) 0.0979(11) 0.063(5) Uiso d PD 0.53(2) A 2
H H38C 0.7539 -0.0514 0.1473 0.076 Uiso calc PR 0.53(2) B 2
H H38D 0.7034 -0.0919 0.0622 0.076 Uiso calc PR 0.53(2) B 2
H H39C 0.5231 -0.0254 0.0971 0.073 Uiso calc PR 0.53(2) B 2
H H39D 0.5839 0.0486 0.1676 0.073 Uiso calc PR 0.53(2) B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N31 Zn1 O21 . . 103.14(17) ?
N31 Zn1 O12 . . 101.53(16) ?
O21 Zn1 O12 . . 89.46(17) ?
N31 Zn1 O22 . . 97.95(17) ?
O21 Zn1 O22 . . 158.90(16) ?
O12 Zn1 O22 . . 86.50(17) ?
N31 Zn1 O11 . . 100.06(16) ?
O21 Zn1 O11 . . 88.04(16) ?
O12 Zn1 O11 . . 158.27(16) ?
O22 Zn1 O11 . . 88.11(16) ?
N31 Zn1 Zn1 . 3_565 169.40(13) ?
O21 Zn1 Zn1 . 3_565 87.02(11) ?
O12 Zn1 Zn1 . 3_565 81.31(12) ?
O22 Zn1 Zn1 . 3_565 71.90(12) ?
O11 Zn1 Zn1 . 3_565 77.01(12) ?
C11 O11 Zn1 . . 130.8(4) ?
C11 O12 Zn1 3_565 . 124.6(4) ?
C21 O21 Zn1 . . 118.5(4) ?
C21 O22 Zn1 3_565 . 137.7(4) ?
C35 N31 C31 . . 115.9(4) ?
C35 N31 Zn1 . . 122.0(3) ?
C31 N31 Zn1 . . 122.0(4) ?
C33 N32 C39 . . 124.8(4) ?
C33 N32 C36 . . 122.8(5) ?
C39 N32 C36 . . 112.4(4) ?
O11 C11 O12 . 3_565 125.3(5) ?
O11 C11 C12 . . 118.4(5) ?
O12 C11 C12 3_565 . 116.3(5) ?
C13 C12 C17 . . 118.6(5) ?
C13 C12 C11 . . 120.5(6) ?
C17 C12 C11 . . 120.8(5) ?
C14 C13 C12 . . 121.2(7) ?
C14 C13 H13 . . 119.4 ?
C12 C13 H13 . . 119.4 ?
C13 C14 C15 . . 118.8(7) ?
C13 C14 H14 . . 120.6 ?
C15 C14 H14 . . 120.6 ?
C16 C15 C14 . . 120.8(6) ?
C16 C15 H15 . . 119.6 ?
C14 C15 H15 . . 119.6 ?
C15 C16 C17 . . 120.6(7) ?
C15 C16 H16 . . 119.7 ?
C17 C16 H16 . . 119.7 ?
C16 C17 C12 . . 119.9(6) ?
C16 C17 H17 . . 120.0 ?
C12 C17 H17 . . 120.0 ?
O21 C21 O22 . 3_565 124.9(5) ?
O21 C21 C22 . . 117.3(6) ?
O22 C21 C22 3_565 . 117.9(5) ?
C23 C22 C27 . . 118.0(5) ?
C23 C22 C21 . . 120.2(5) ?
C27 C22 C21 . . 121.8(5) ?
C22 C23 C24 . . 121.6(7) ?
C22 C23 H23 . . 119.2 ?
C24 C23 H23 . . 119.2 ?
C25 C24 C23 . . 118.8(7) ?
C25 C24 H24 . . 120.6 ?
C23 C24 H24 . . 120.6 ?
C24 C25 C26 . . 122.3(7) ?
C24 C25 H25 . . 118.9 ?
C26 C25 H25 . . 118.9 ?
C27 C26 C25 . . 117.0(7) ?
C27 C26 H26 . . 121.5 ?
C25 C26 H26 . . 121.5 ?
C22 C27 C26 . . 122.3(6) ?
C22 C27 H27 . . 118.8 ?
C26 C27 H27 . . 118.8 ?
N31 C31 C32 . . 124.7(5) ?
N31 C31 H31 . . 117.7 ?
C32 C31 H31 . . 117.7 ?
C31 C32 C33 . . 119.5(5) ?
C31 C32 H32 . . 120.2 ?
C33 C32 H32 . . 120.2 ?
N32 C33 C32 . . 122.2(5) ?
N32 C33 C34 . . 122.2(5) ?
C32 C33 C34 . . 115.6(5) ?
C35 C34 C33 . . 119.6(5) ?
C35 C34 H34 . . 120.2 ?
C33 C34 H34 . . 120.2 ?
N31 C35 C34 . . 124.7(5) ?
N31 C35 H35 . . 117.6 ?
C34 C35 H35 . . 117.6 ?
N32 C36 C37 . . 104.2(6) ?
N32 C36 H36A . . 110.9 ?
C37 C36 H36A . . 110.9 ?
N32 C36 H36B . . 110.9 ?
C37 C36 H36B . . 110.9 ?
H36A C36 H36B . . 108.9 ?
C38 C37 C36 . . 100.9(9) ?
C38 C37 H37A . . 111.6 ?
C36 C37 H37A . . 111.6 ?
C38 C37 H37B . . 111.6 ?
C36 C37 H37B . . 111.6 ?
H37A C37 H37B . . 109.4 ?
C37 C38 C39 . . 103.7(8) ?
C37 C38 H38A . . 111.0 ?
C39 C38 H38A . . 111.0 ?
C37 C38 H38B . . 111.0 ?
C39 C38 H38B . . 111.0 ?
H38A C38 H38B . . 109.0 ?
N32 C39 C38 . . 101.2(8) ?
N32 C39 H39A . . 111.5 ?
C38 C39 H39A . . 111.5 ?
N32 C39 H39B . . 111.5 ?
C38 C39 H39B . . 111.5 ?
H39A C39 H39B . . 109.3 ?
C38A C37A H37C . . 110.4 ?
C38A C37A H37D . . 110.4 ?
H37C C37A H37D . . 108.6 ?
C37A C38A H38C . . 111.0 ?
C37A C38A H38D . . 111.0 ?
H38C C38A H38D . . 109.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 N31 . 2.014(4) ?
Zn1 O21 . 2.036(4) ?
Zn1 O12 . 2.048(4) ?
Zn1 O22 . 2.053(4) ?
Zn1 O11 . 2.068(4) ?
Zn1 Zn1 3_565 2.9826(12) ?
O11 C11 . 1.216(6) ?
O12 C11 3_565 1.270(6) ?
O21 C21 . 1.260(6) ?
O22 C21 3_565 1.268(7) ?
N31 C35 . 1.329(6) ?
N31 C31 . 1.333(6) ?
N32 C33 . 1.330(6) ?
N32 C39 . 1.454(7) ?
N32 C36 . 1.470(7) ?
C11 O12 3_565 1.270(6) ?
C11 C12 . 1.500(7) ?
C12 C13 . 1.384(8) ?
C12 C17 . 1.413(8) ?
C13 C14 . 1.375(8) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.403(11) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.356(10) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.374(8) ?
C16 H16 . 0.9300 ?
C17 H17 . 0.9300 ?
C21 O22 3_565 1.268(7) ?
C21 C22 . 1.504(7) ?
C22 C23 . 1.361(8) ?
C22 C27 . 1.364(8) ?
C23 C24 . 1.380(9) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.335(11) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.384(11) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.380(8) ?
C26 H26 . 0.9300 ?
C27 H27 . 0.9300 ?
C31 C32 . 1.374(7) ?
C31 H31 . 0.9300 ?
C32 C33 . 1.404(7) ?
C32 H32 . 0.9300 ?
C33 C34 . 1.412(7) ?
C34 C35 . 1.370(7) ?
C34 H34 . 0.9300 ?
C35 H35 . 0.9300 ?
C36 C37 . 1.536(7) ?
C36 H36A . 0.9700 ?
C36 H36B . 0.9700 ?
C37 C38 . 1.525(10) ?
C37 H37A . 0.9700 ?
C37 H37B . 0.9700 ?
C38 C39 . 1.545(7) ?
C38 H38A . 0.9700 ?
C38 H38B . 0.9700 ?
C39 H39A . 0.9700 ?
C39 H39B . 0.9700 ?
C37A C38A . 1.524(10) ?
C37A H37C . 0.9700 ?
C37A H37D . 0.9700 ?
C38A H38C . 0.9700 ?
C38A H38D . 0.9700 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N31 Zn1 O11 C11 . . . . 173.5(5) ?
O21 Zn1 O11 C11 . . . . -83.5(5) ?
O12 Zn1 O11 C11 . . . . 0.1(8) ?
O22 Zn1 O11 C11 . . . . 75.8(5) ?
Zn1 Zn1 O11 C11 3_565 . . . 3.9(5) ?
N31 Zn1 O12 C11 . . . 3_565 -162.7(4) ?
O21 Zn1 O12 C11 . . . 3_565 94.0(5) ?
O22 Zn1 O12 C11 . . . 3_565 -65.2(5) ?
O11 Zn1 O12 C11 . . . 3_565 10.7(8) ?
Zn1 Zn1 O12 C11 3_565 . . 3_565 7.0(4) ?
N31 Zn1 O21 C21 . . . . 176.1(4) ?
O12 Zn1 O21 C21 . . . . -82.2(4) ?
O22 Zn1 O21 C21 . . . . -3.3(7) ?
O11 Zn1 O21 C21 . . . . 76.2(4) ?
Zn1 Zn1 O21 C21 3_565 . . . -0.8(4) ?
N31 Zn1 O22 C21 . . . 3_565 -175.1(5) ?
O21 Zn1 O22 C21 . . . 3_565 4.4(8) ?
O12 Zn1 O22 C21 . . . 3_565 83.8(5) ?
O11 Zn1 O22 C21 . . . 3_565 -75.2(5) ?
Zn1 Zn1 O22 C21 3_565 . . 3_565 1.8(5) ?
O21 Zn1 N31 C35 . . . . 110.2(4) ?
O12 Zn1 N31 C35 . . . . 18.1(5) ?
O22 Zn1 N31 C35 . . . . -70.0(4) ?
O11 Zn1 N31 C35 . . . . -159.4(4) ?
Zn1 Zn1 N31 C35 3_565 . . . -86.5(8) ?
O21 Zn1 N31 C31 . . . . -75.2(5) ?
O12 Zn1 N31 C31 . . . . -167.3(4) ?
O22 Zn1 N31 C31 . . . . 104.7(4) ?
O11 Zn1 N31 C31 . . . . 15.2(5) ?
Zn1 Zn1 N31 C31 3_565 . . . 88.1(8) ?
Zn1 O11 C11 O12 . . . 3_565 -10.9(9) ?
Zn1 O11 C11 C12 . . . . 171.0(3) ?
O11 C11 C12 C13 . . . . -4.1(8) ?
O12 C11 C12 C13 3_565 . . . 177.6(5) ?
O11 C11 C12 C17 . . . . 177.5(5) ?
O12 C11 C12 C17 3_565 . . . -0.7(7) ?
C17 C12 C13 C14 . . . . 3.6(9) ?
C11 C12 C13 C14 . . . . -174.8(5) ?
C12 C13 C14 C15 . . . . -3.6(9) ?
C13 C14 C15 C16 . . . . 3.0(11) ?
C14 C15 C16 C17 . . . . -2.3(11) ?
C15 C16 C17 C12 . . . . 2.2(10) ?
C13 C12 C17 C16 . . . . -2.8(9) ?
C11 C12 C17 C16 . . . . 175.6(5) ?
Zn1 O21 C21 O22 . . . 3_565 0.0(7) ?
Zn1 O21 C21 C22 . . . . -179.7(3) ?
O21 C21 C22 C23 . . . . 174.1(5) ?
O22 C21 C22 C23 3_565 . . . -5.6(7) ?
O21 C21 C22 C27 . . . . -6.7(7) ?
O22 C21 C22 C27 3_565 . . . 173.6(5) ?
C27 C22 C23 C24 . . . . 0.3(9) ?
C21 C22 C23 C24 . . . . 179.5(6) ?
C22 C23 C24 C25 . . . . -2.0(12) ?
C23 C24 C25 C26 . . . . 2.4(13) ?
C24 C25 C26 C27 . . . . -1.0(12) ?
C23 C22 C27 C26 . . . . 1.1(9) ?
C21 C22 C27 C26 . . . . -178.1(5) ?
C25 C26 C27 C22 . . . . -0.8(10) ?
C35 N31 C31 C32 . . . . -0.5(9) ?
Zn1 N31 C31 C32 . . . . -175.5(5) ?
N31 C31 C32 C33 . . . . 0.8(10) ?
C39 N32 C33 C32 . . . . 178.5(6) ?
C36 N32 C33 C32 . . . . -1.1(9) ?
C39 N32 C33 C34 . . . . -3.7(9) ?
C36 N32 C33 C34 . . . . 176.7(6) ?
C31 C32 C33 N32 . . . . 176.6(6) ?
C31 C32 C33 C34 . . . . -1.3(9) ?
N32 C33 C34 C35 . . . . -176.4(6) ?
C32 C33 C34 C35 . . . . 1.6(9) ?
C31 N31 C35 C34 . . . . 0.8(9) ?
Zn1 N31 C35 C34 . . . . 175.8(5) ?
C33 C34 C35 N31 . . . . -1.4(10) ?
C33 N32 C36 C37 . . . . -172.3(9) ?
C39 N32 C36 C37 . . . . 8.1(10) ?
N32 C36 C37 C38 . . . . -30.5(16) ?
C36 C37 C38 C39 . . . . 42(2) ?
C33 N32 C39 C38 . . . . -162.0(9) ?
C36 N32 C39 C38 . . . . 17.6(10) ?
C37 C38 C39 N32 . . . . -36.8(17) ?
